1-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea

C22H36N4O2 — CID 97078290

IUPAC1-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea
SMILESCC(C)[C@H](CNC(=O)NCc1ccc(OCC2CC2)nc1)N1CCCCCC1
InChIInChI=1S/C22H36N4O2/c1-17(2)20(26-11-5-3-4-6-12-26)15-25-22(27)24-14-19-9-10-21(23-13-19)28-16-18-7-8-18/h9-10,13,17-18,20H,3-8,11-12,14-16H2,1-2H3,(H2,24,25,27)/t20-/m0/s1
InChIKeyCROSBTOWYXTFKK-FQEVSTJZSA-N
MW388.56 g/mol
LogP3.57
Rot. Bonds9

About 1-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea

1-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea (PubChem CID 97078290) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea
PubChem CID97078290
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name1-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea
SMILESCC(C)[C@H](CNC(=O)NCc1ccc(OCC2CC2)nc1)N1CCCCCC1
InChIInChI=1S/C22H36N4O2/c1-17(2)20(26-11-5-3-4-6-12-26)15-25-22(27)24-14-19-9-10-21(23-13-19)28-16-18-7-8-18/h9-10,13,17-18,20H,3-8,11-12,14-16H2,1-2H3,(H2,24,25,27)/t20-/m0/s1
InChIKeyCROSBTOWYXTFKK-FQEVSTJZSA-N
XLogP3.57
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[3-[(2R)-2-methylpiperidin-1-yl]propyl]urea
CID 95687305
N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-methylpiperidine-1-carboxamide
CID 60610851
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 60610661
1-(1-cyclohexylpiperidin-3-yl)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea
CID 86904655
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318156
N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111430830
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320913
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111291869
N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-(2-methoxyphenyl)acetamide
CID 51102664
1-cyclohexyl-3-(3-methyl-2-piperidin-1-ylbutyl)urea
CID 110402862
4-acetyl-N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962746
3-cyclopentyl-N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 139024030

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea (CID 97078290) is 1-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea is CC(C)[C@H](CNC(=O)NCc1ccc(OCC2CC2)nc1)N1CCCCCC1.
What is the InChIKey of 1-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea?
The InChIKey is CROSBTOWYXTFKK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-17(2)20(26-11-5-3-4-6-12-26)15-25-22(27)24-14-19-9-10-21(23-13-19)28-16-18-7-8-18/h9-10,13,17-18,20H,3-8,11-12,14-16H2,1-2H3,(H2,24,25,27)/t20-/m0/s1.
What are the key properties of 1-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea?
1-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea has a molecular weight of 388.56 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 97078290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).